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2-Amino-1-(2-chloro-phenyl)-ethanol 1HCl salt |
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ID: B204061 CAS:40570-86-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(Cl)cccc1)C(O)CN FORMULA: C8H10ClNO
MASS: 171.6241
EXACT MASS: 171.0450916
INTERATOMIC DISTANCES
C 1 C 2 C 3 Cl 4 N 5 O 6
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C 1 0.0000
C 2 0.5974 0.0000
C 3 0.6011 1.0375 0.0000
Cl 4 1.0377 0.6000 1.1985 0.0000
N 5 1.5829 2.0708 1.0333 2.1560 0.0000
O 6 1.0399 1.1985 0.6000 1.0375 1.1949 0.0000
C 7 0.6000 1.0377 1.0399 1.5865 1.7960 1.5879
C 8 1.0375 1.5828 0.5974 1.7959 0.5975 1.0377
C 9 1.0375 0.6011 1.5870 1.0399 2.6090 1.7996
C 10 1.0377 1.2000 1.5863 1.8000 2.3934 2.0776
C 11 1.1985 1.0399 1.7996 1.5879 2.7435 2.1630
C 7 C 8 C 9 C 10 C 11
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C 7 0.0000
C 8 1.1985 0.0000
C 9 1.1985 2.0750 0.0000
C 10 0.5974 1.7959 1.0399 0.0000
C 11 1.0375 2.1600 0.6000 0.6011 0.0000
ATOMIC CHARGES
C 1 0.0197704157
C 2 0.0560935502
C 3 0.1939867493
Cl 4 -0.0824929700
N 5 -0.1282183623
O 6 -0.2166508715
C 7 -0.0009513086
C 8 0.1466519124
C 9 0.0111543754
C 10 -0.0001908633
C 11 0.0008473728
BOND ANGLES
11 10 7 Car Car Car 119.917
10 7 1 Car Car Car 120.145
7 10 11 Car Car Car 119.917
10 11 9 Car Car Car 119.939
TORSION ANGLES
4 2 1 3 0.026
4 2 1 7 179.974
9 2 1 3 179.974
9 2 1 7 0.026
6 3 1 2 0.026
6 3 1 7 179.974
8 3 1 2 179.974
8 3 1 7 0.026
10 7 1 2 0.026
10 7 1 3 179.974
5 8 3 1 179.974
5 8 3 6 0.026
11 9 2 1 0.026
11 9 2 4 179.974
11 10 7 1 0.026
10 11 9 2 0.026
7 10 11 9 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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